Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 2A' |
hartrees | |
---|---|
Energy at 0K | -538.136987 |
Energy at 298.15K | -538.140606 |
HF Energy | -537.566730 |
Nuclear repulsion energy | 94.099733 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3162 | 3082 | ||||
2 | A' | 3108 | 3030 | ||||
3 | A' | 1507 | 1469 | ||||
4 | A' | 1475 | 1438 | ||||
5 | A' | 1257 | 1226 | ||||
6 | A' | 1095 | 1068 | ||||
7 | A' | 671 | 654 | ||||
8 | A' | 587 | 573 | ||||
9 | A' | 303 | 296 | ||||
10 | A" | 3273 | 3190 | ||||
11 | A" | 3171 | 3091 | ||||
12 | A" | 1267 | 1235 | ||||
13 | A" | 1066 | 1039 | ||||
14 | A" | 781 | 761 | ||||
15 | A" | 226 | 220 |
A | B | C |
---|---|---|
1.08640 | 0.19158 | 0.17410 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.469 | 0.809 | 0.000 |
C2 | 0.000 | 0.872 | 0.000 |
Cl3 | 0.707 | -0.830 | 0.000 |
H4 | -2.004 | 0.670 | 0.929 |
H5 | -2.004 | 0.670 | -0.929 |
H6 | 0.405 | 1.342 | -0.892 |
H7 | 0.405 | 1.342 | 0.892 |
C1 | C2 | Cl3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4709 | 2.7245 | 1.0810 | 1.0810 | 2.1432 | 2.1432 | C2 | 1.4709 | 1.8433 | 2.2182 | 2.2182 | 1.0863 | 1.0863 | Cl3 | 2.7245 | 1.8433 | 3.2346 | 3.2346 | 2.3677 | 2.3677 | H4 | 1.0810 | 2.2182 | 3.2346 | 1.8586 | 3.0937 | 2.5014 | H5 | 1.0810 | 2.2182 | 3.2346 | 1.8586 | 2.5014 | 3.0937 | H6 | 2.1432 | 1.0863 | 2.3677 | 3.0937 | 2.5014 | 1.7830 | H7 | 2.1432 | 1.0863 | 2.3677 | 2.5014 | 3.0937 | 1.7830 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl3 | 110.083 | C1 | C2 | H6 | 113.027 | |
C1 | C2 | H7 | 113.027 | C2 | C1 | H4 | 119.966 | |
C2 | C1 | H5 | 119.966 | Cl3 | C2 | H6 | 104.880 | |
Cl3 | C2 | H7 | 104.880 | H4 | C1 | H5 | 118.561 |